ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate

C11H12N2O2S — CID 21564

IUPACethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate
SMILESCCOC(=O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C11H12N2O2S/c1-2-15-10(14)7-16-11-12-8-5-3-4-6-9(8)13-11/h3-6H,2,7H2,1H3,(H,12,13)
InChIKeyTZMSMSYMMHOSOE-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.22
Rot. Bonds4

About ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate

ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate (PubChem CID 21564) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate
PubChem CID21564
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Nameethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate
SMILESCCOC(=O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C11H12N2O2S/c1-2-15-10(14)7-16-11-12-8-5-3-4-6-9(8)13-11/h3-6H,2,7H2,1H3,(H,12,13)
InChIKeyTZMSMSYMMHOSOE-UHFFFAOYSA-N
XLogP2.22
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate?
The IUPAC name of ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate (CID 21564) is ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate.
What is the SMILES notation for ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate?
The canonical SMILES for ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate is CCOC(=O)CSc1nc2ccccc2[nH]1.
What is the InChIKey of ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate?
The InChIKey is TZMSMSYMMHOSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-2-15-10(14)7-16-11-12-8-5-3-4-6-9(8)13-11/h3-6H,2,7H2,1H3,(H,12,13).
What are the key properties of ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate?
ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate has a molecular weight of 236.30 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 21564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).